1-[[(E)-3-[(2R)-2-[4-fluoro-3-(2-methylpropoxy)phenyl]propyl]sulfonylprop-2-enoxy]methyl]imidazolidine-2,4-dione

C20H27FN2O6S — CID 147453172

IUPAC1-[[(E)-3-[(2R)-2-[4-fluoro-3-(2-methylpropoxy)phenyl]propyl]sulfonylprop-2-enoxy]methyl]imidazolidine-2,4-dione
SMILESCC(C)COc1cc([C@@H](C)CS(=O)(=O)/C=C/COCN2CC(=O)NC2=O)ccc1F
InChIInChI=1S/C20H27FN2O6S/c1-14(2)11-29-18-9-16(5-6-17(18)21)15(3)12-30(26,27)8-4-7-28-13-23-10-19(24)22-20(23)25/h4-6,8-9,14-15H,7,10-13H2,1-3H3,(H,22,24,25)/b8-4+/t15-/m0/s1
InChIKeyDYLPHJWIABDEDH-LWUPOJRFSA-N
MW442.51 g/mol
LogP2.42
Rot. Bonds11

About 1-[[(E)-3-[(2R)-2-[4-fluoro-3-(2-methylpropoxy)phenyl]propyl]sulfonylprop-2-enoxy]methyl]imidazolidine-2,4-dione

1-[[(E)-3-[(2R)-2-[4-fluoro-3-(2-methylpropoxy)phenyl]propyl]sulfonylprop-2-enoxy]methyl]imidazolidine-2,4-dione (PubChem CID 147453172) has the molecular formula C20H27FN2O6S and a molecular weight of 442.51 g/mol. Its IUPAC name is 1-[[(E)-3-[(2R)-2-[4-fluoro-3-(2-methylpropoxy)phenyl]propyl]sulfonylprop-2-enoxy]methyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name1-[[(E)-3-[(2R)-2-[4-fluoro-3-(2-methylpropoxy)phenyl]propyl]sulfonylprop-2-enoxy]methyl]imidazolidine-2,4-dione
PubChem CID147453172
Molecular FormulaC20H27FN2O6S
Molecular Weight442.51 g/mol
Exact Mass442.16
IUPAC Name1-[[(E)-3-[(2R)-2-[4-fluoro-3-(2-methylpropoxy)phenyl]propyl]sulfonylprop-2-enoxy]methyl]imidazolidine-2,4-dione
SMILESCC(C)COc1cc([C@@H](C)CS(=O)(=O)/C=C/COCN2CC(=O)NC2=O)ccc1F
InChIInChI=1S/C20H27FN2O6S/c1-14(2)11-29-18-9-16(5-6-17(18)21)15(3)12-30(26,27)8-4-7-28-13-23-10-19(24)22-20(23)25/h4-6,8-9,14-15H,7,10-13H2,1-3H3,(H,22,24,25)/b8-4+/t15-/m0/s1
InChIKeyDYLPHJWIABDEDH-LWUPOJRFSA-N
XLogP2.42
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[(E)-3-[(2R)-2-[4-fluoro-3-(2-methylpropoxy)phenyl]propyl]sulfonylprop-2-enoxy]methyl]imidazolidine-2,4-dione?
The IUPAC name of 1-[[(E)-3-[(2R)-2-[4-fluoro-3-(2-methylpropoxy)phenyl]propyl]sulfonylprop-2-enoxy]methyl]imidazolidine-2,4-dione (CID 147453172) is 1-[[(E)-3-[(2R)-2-[4-fluoro-3-(2-methylpropoxy)phenyl]propyl]sulfonylprop-2-enoxy]methyl]imidazolidine-2,4-dione.
What is the SMILES notation for 1-[[(E)-3-[(2R)-2-[4-fluoro-3-(2-methylpropoxy)phenyl]propyl]sulfonylprop-2-enoxy]methyl]imidazolidine-2,4-dione?
The canonical SMILES for 1-[[(E)-3-[(2R)-2-[4-fluoro-3-(2-methylpropoxy)phenyl]propyl]sulfonylprop-2-enoxy]methyl]imidazolidine-2,4-dione is CC(C)COc1cc([C@@H](C)CS(=O)(=O)/C=C/COCN2CC(=O)NC2=O)ccc1F.
What is the InChIKey of 1-[[(E)-3-[(2R)-2-[4-fluoro-3-(2-methylpropoxy)phenyl]propyl]sulfonylprop-2-enoxy]methyl]imidazolidine-2,4-dione?
The InChIKey is DYLPHJWIABDEDH-LWUPOJRFSA-N. The full InChI is InChI=1S/C20H27FN2O6S/c1-14(2)11-29-18-9-16(5-6-17(18)21)15(3)12-30(26,27)8-4-7-28-13-23-10-19(24)22-20(23)25/h4-6,8-9,14-15H,7,10-13H2,1-3H3,(H,22,24,25)/b8-4+/t15-/m0/s1.
What are the key properties of 1-[[(E)-3-[(2R)-2-[4-fluoro-3-(2-methylpropoxy)phenyl]propyl]sulfonylprop-2-enoxy]methyl]imidazolidine-2,4-dione?
1-[[(E)-3-[(2R)-2-[4-fluoro-3-(2-methylpropoxy)phenyl]propyl]sulfonylprop-2-enoxy]methyl]imidazolidine-2,4-dione has a molecular weight of 442.51 g/mol, XLogP of 2.42, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(E)-3-[(2R)-2-[4-fluoro-3-(2-methylpropoxy)phenyl]propyl]sulfonylprop-2-enoxy]methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 147453172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).